(2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]propanoic acid

C24H25FN4O2 — CID 118274168

IUPAC(2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]propanoic acid
SMILESC[C@H](NC1CC=C(C2=C3NN=C4C=Cc5cc(F)cc(c54)C3=CN(C)C2)CC1)C(=O)O
InChIInChI=1S/C24H25FN4O2/c1-13(24(30)31)26-17-6-3-14(4-7-17)19-11-29(2)12-20-18-10-16(25)9-15-5-8-21(22(15)18)27-28-23(19)20/h3,5,8-10,12-13,17,26,28H,4,6-7,11H2,1-2H3,(H,30,31)/t13-,17?/m0/s1
InChIKeyPRSNRHQTBINENE-CWQZNGJJSA-N
MW420.49 g/mol
LogP3.24
Rot. Bonds4

About (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]propanoic acid

(2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]propanoic acid (PubChem CID 118274168) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]propanoic acid
PubChem CID118274168
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name(2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]propanoic acid
SMILESC[C@H](NC1CC=C(C2=C3NN=C4C=Cc5cc(F)cc(c54)C3=CN(C)C2)CC1)C(=O)O
InChIInChI=1S/C24H25FN4O2/c1-13(24(30)31)26-17-6-3-14(4-7-17)19-11-29(2)12-20-18-10-16(25)9-15-5-8-21(22(15)18)27-28-23(19)20/h3,5,8-10,12-13,17,26,28H,4,6-7,11H2,1-2H3,(H,30,31)/t13-,17?/m0/s1
InChIKeyPRSNRHQTBINENE-CWQZNGJJSA-N
XLogP3.24
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]propanoic acid with MolForge

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Related Compounds

2-[4-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid
CID 118274079
2-[4-[(5S)-5-ethyl-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide
CID 118274093
(2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-hydroxypropanoic acid
CID 118274102
2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid
CID 118274107
[4-(10-fluoro-7-methyl-6,7-dihydro-4H-3,4,7-triazadibenzo[cd,f]azulen-5-yl)-2,3,6,7-tetrahydro-1H-azepin-1-yl]acetic acid
CID 118274123
[(2R)-4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]methanol
CID 118274134
Ethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate
CID 118274136
(5R)-5-ethyl-15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274138
(2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid
CID 118274147
(5S)-5-ethyl-15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274181
2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid
CID 118274188
{4-[4-(10-fluoro-7-methyl-6,7-dihydro-4H-3,4,7-triazadibenzo[cd,f]azulen-5-yl)-3,6-dihydropyridin-1(2H)-yl]cyclohexylidene}acetic acid
CID 118274195

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]propanoic acid (CID 118274168) is (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]propanoic acid is C[C@H](NC1CC=C(C2=C3NN=C4C=Cc5cc(F)cc(c54)C3=CN(C)C2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]propanoic acid?
The InChIKey is PRSNRHQTBINENE-CWQZNGJJSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-13(24(30)31)26-17-6-3-14(4-7-17)19-11-29(2)12-20-18-10-16(25)9-15-5-8-21(22(15)18)27-28-23(19)20/h3,5,8-10,12-13,17,26,28H,4,6-7,11H2,1-2H3,(H,30,31)/t13-,17?/m0/s1.
What are the key properties of (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]propanoic acid?
(2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]propanoic acid has a molecular weight of 420.49 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]propanoic acid is sourced from PubChem (CID 118274168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).